Molecule card · MolClass #16427

2067555

2067555: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 16427
InChIKey: QTIAXKPLGJANKX-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))c3nnc2ccc(nn23)SCc4ccccc4(F)
Standard InChI: InChI=1S/C20H17FN4O2S/c1-26-16-8-7-13(11-17(16)27-2)20-23-22-18-9-10-19(24-25(18)20)28-12-14-5-3-4-6-15(14)21/h3-11H,12H2,1-2H3
Stored Murcko scaffold: n1nc(-c2ccccc2)n3nc(SCc4ccccc4)ccc13

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.396; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 2067555